1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine

C16H18ClN3S — CID 120671462

IUPAC1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCc1cccs1)N[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3S/c17-12-5-3-11(4-6-12)14-10-15(14)20-16(18)19-8-7-13-2-1-9-21-13/h1-6,9,14-15H,7-8,10H2,(H3,18,19,20)/t14-,15+/m0/s1
InChIKeyKJFPYBQJLULZPT-LSDHHAIUSA-N
MW319.86 g/mol
LogP3.40
Rot. Bonds5

About 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine

1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 120671462) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID120671462
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCc1cccs1)N[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3S/c17-12-5-3-11(4-6-12)14-10-15(14)20-16(18)19-8-7-13-2-1-9-21-13/h1-6,9,14-15H,7-8,10H2,(H3,18,19,20)/t14-,15+/m0/s1
InChIKeyKJFPYBQJLULZPT-LSDHHAIUSA-N
XLogP3.40
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 120606094
1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120666001
1-[(1R,2S)-2-cyclopropylcyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120666065
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 120671482
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 119164356
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775476
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259689
2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111043298
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine (CID 120671462) is 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CCc1cccs1)N[C@@H]1C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is KJFPYBQJLULZPT-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H18ClN3S/c17-12-5-3-11(4-6-12)14-10-15(14)20-16(18)19-8-7-13-2-1-9-21-13/h1-6,9,14-15H,7-8,10H2,(H3,18,19,20)/t14-,15+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine?
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 319.86 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 120671462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).